amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol

C9H15F3N4O2 — CID 162603600

IUPACamino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol
SMILESCc1nn(CCOCC(F)(F)F)c(C(N)O)c1N
InChIInChI=1S/C9H15F3N4O2/c1-5-6(13)7(8(14)17)16(15-5)2-3-18-4-9(10,11)12/h8,17H,2-4,13-14H2,1H3
InChIKeyAREFDCYIYJYENG-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.30
Rot. Bonds5

About amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol

amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol (PubChem CID 162603600) has the molecular formula C9H15F3N4O2 and a molecular weight of 268.24 g/mol. Its IUPAC name is amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol.

Molecular Properties

Compound Nameamino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol
PubChem CID162603600
Molecular FormulaC9H15F3N4O2
Molecular Weight268.24 g/mol
Exact Mass268.11
IUPAC Nameamino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol
SMILESCc1nn(CCOCC(F)(F)F)c(C(N)O)c1N
InChIInChI=1S/C9H15F3N4O2/c1-5-6(13)7(8(14)17)16(15-5)2-3-18-4-9(10,11)12/h8,17H,2-4,13-14H2,1H3
InChIKeyAREFDCYIYJYENG-UHFFFAOYSA-N
XLogP0.30
TPSA99.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol?
The IUPAC name of amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol (CID 162603600) is amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol.
What is the SMILES notation for amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol?
The canonical SMILES for amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol is Cc1nn(CCOCC(F)(F)F)c(C(N)O)c1N.
What is the InChIKey of amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol?
The InChIKey is AREFDCYIYJYENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O2/c1-5-6(13)7(8(14)17)16(15-5)2-3-18-4-9(10,11)12/h8,17H,2-4,13-14H2,1H3.
What are the key properties of amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol?
amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol has a molecular weight of 268.24 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol is sourced from PubChem (CID 162603600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).